2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole

C17H16N2O3S — CID 14230924

IUPAC2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(COc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C17H16N2O3S/c1-2-20-17-19-18-16(23-17)12-21-13-8-10-15(11-9-13)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChIKeyOTVKMXWVGVZYDB-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.31
Rot. Bonds7

About 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole

2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole (PubChem CID 14230924) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole
PubChem CID14230924
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(COc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C17H16N2O3S/c1-2-20-17-19-18-16(23-17)12-21-13-8-10-15(11-9-13)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
InChIKeyOTVKMXWVGVZYDB-UHFFFAOYSA-N
XLogP4.31
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole (CID 14230924) is 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole is CCOc1nnc(COc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole?
The InChIKey is OTVKMXWVGVZYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-20-17-19-18-16(23-17)12-21-13-8-10-15(11-9-13)22-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3.
What are the key properties of 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole?
2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole has a molecular weight of 328.39 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(4-phenoxyphenoxy)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 14230924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).